ChemSpider 2D Image | 2-Methylbenzophenone | C14H12O

2-Methylbenzophenone

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID60565

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2-Methylphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2-Methylphenyl)(phenyl)methanone [ACD/IUPAC Name]
(2-Méthylphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
131-58-8 [RN]
1R BVR [WLN]
205-032-0 [EINECS]
22682-29-7 [RN]
2-Methyl benzophenone
2-Methylbenzophenone
Benzophenone, 2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LSN1480NFF [DBID]
MFCD00008518 [DBID]
157538_ALDRICH [DBID]
AI3-11216 [DBID]
CBiol_000844 [DBID]
ICCB4_000140 [DBID]
NCIOpen2_000278 [DBID]
NSC 67362 [DBID]
NSC67362 [DBID]
UNII:LSN1480NFF [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 310.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 119.0±13.7 °C
Index of Refraction: 1.576
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.90
ACD/KOC (pH 5.5): 1641.87
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.90
ACD/KOC (pH 7.4): 1641.87
Polar Surface Area: 17 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 183.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00127  (Modified Grain method)
    MP  (exp database):  <-18 deg C
    BP  (exp database):  308 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.012 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -4.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3615
   Biowin6 (MITI Non-Linear Model):   0.2854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5683
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 7.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  1.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5537 E-12 cm3/molecule-sec
      Half-Life =     1.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1781
      Log Koc:  3.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.305 (BCF = 20.17)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      384.7  hours   (16.03 days)
    Half-Life from Model Lake :       4314  hours   (179.8 days)

 Removal In Wastewater Treatment:
    Total removal:              18.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.89  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            39.2         1000       
   Water     17.2            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  1.96            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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